Emmanuel Giner c4ded9dcfb added basis correction and test

2020-04-06 15:06:16 +02:00

..

b2_stretched.zmt

Merge alors

2019-10-24 13:56:53 +02:00

be.xyz

added basis correction and test

2020-04-06 15:06:16 +02:00

c2h2.xyz

Initial commit

2019-01-25 11:39:31 +01:00

ch4.xyz

Initial commit

2019-01-25 11:39:31 +01:00

clf.xyz

Initial commit

2019-01-25 11:39:31 +01:00

clo.xyz

Initial commit

2019-01-25 11:39:31 +01:00

co2.xyz

Initial commit

2019-01-25 11:39:31 +01:00

cu_nh3_4_2plus.gms.out

Initial commit

2019-01-25 11:39:31 +01:00

dhno.xyz

Initial commit

2019-01-25 11:39:31 +01:00

f2.zmt

Initial commit

2019-01-25 11:39:31 +01:00

f.xyz

added basis correction and test

2020-04-06 15:06:16 +02:00

h2o2.zmt

Initial commit

2019-01-25 11:39:31 +01:00

h2o.log

Initial commit

2019-01-25 11:39:31 +01:00

h2s.xyz

Initial commit

2019-01-25 11:39:31 +01:00

h3coh.xyz

Initial commit

2019-01-25 11:39:31 +01:00

hbo.gms.out

Initial commit

2019-01-25 11:39:31 +01:00

hcn.xyz

Initial commit

2019-01-25 11:39:31 +01:00

hco.xyz

Initial commit

2019-01-25 11:39:31 +01:00

lif.xyz

added basis correction and test

2020-04-06 15:06:16 +02:00

n2_stretched.xyz

removed generators bitmaks, and casscf with not continuous orbital windows is working

2019-10-24 19:02:42 +02:00

n2.xyz

Initial commit

2019-01-25 11:39:31 +01:00

n2h4.zmt

Initial commit

2019-01-25 11:39:31 +01:00

nh3.xyz

Initial commit

2019-01-25 11:39:31 +01:00

o2_cas.gms.out

added basis correction and test

2020-04-06 15:06:16 +02:00

oh.xyz

Initial commit

2019-01-25 11:39:31 +01:00

sih2_3b1.xyz

Initial commit

2019-01-25 11:39:31 +01:00

sih3.xyz

Initial commit

2019-01-25 11:39:31 +01:00

so2.xyz

Initial commit

2019-01-25 11:39:31 +01:00

so.xyz

Initial commit

2019-01-25 11:39:31 +01:00